REMARK Name = BDB008182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.419 0.349 -1.222 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.596 -0.945 -0.521 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -0.694 -0.562 -1.500 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.522 -1.240 -2.231 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.634 -0.381 0.578 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.569 -2.159 -0.906 0.00 0.00 +0.111 C ATOM 7 C LIG 1 -3.231 -2.089 -2.314 0.00 0.00 +0.035 C ATOM 8 C LIG 1 -2.325 -3.235 -2.788 0.00 0.00 +0.005 C ATOM 9 C LIG 1 -1.868 -3.478 -1.343 0.00 0.00 +0.035 C BRANCH 6 12 ATOM 10 C LIG 1 -5.373 -3.232 1.540 0.00 0.00 +0.109 C ATOM 11 C LIG 1 -4.559 -3.292 0.274 0.00 0.00 +0.211 C ATOM 12 N LIG 1 -3.559 -2.350 0.214 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -3.436 -1.733 1.016 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 -4.808 -4.103 -0.612 0.00 0.00 -0.276 OA ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 1.470 -0.418 -0.372 0.00 0.00 +0.234 C ATOM 16 N LIG 1 2.352 0.344 0.359 0.00 0.00 -0.300 N ATOM 17 H LIG 1 2.087 1.293 0.613 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 1.583 -1.645 -0.436 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 3.293 -0.278 1.290 0.00 0.00 +0.187 C BRANCH 19 20 ATOM 20 C LIG 1 3.753 0.803 2.290 0.00 0.00 +0.233 C ATOM 21 O LIG 1 3.351 1.965 2.256 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 4.614 0.389 3.266 0.00 0.00 -0.328 N ATOM 23 H LIG 1 5.010 1.105 3.860 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 5.176 -0.445 3.101 0.00 0.00 +0.145 HD ENDBRANCH 19 20 BRANCH 19 25 ATOM 25 C LIG 1 4.482 -0.964 0.580 0.00 0.00 +0.141 C ATOM 26 C LIG 1 5.463 0.010 -0.064 0.00 0.00 +0.040 C BRANCH 25 27 ATOM 27 O LIG 1 5.207 -1.787 1.508 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 4.731 -2.639 1.548 0.00 0.00 +0.210 HD ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 16 19 ENDBRANCH 1 15 BRANCH 1 29 ATOM 29 C LIG 1 0.018 1.726 -0.676 0.00 0.00 +0.033 C BRANCH 29 30 ATOM 30 C LIG 1 -1.142 2.391 -1.424 0.00 0.00 +0.023 C BRANCH 30 31 ATOM 31 C LIG 1 -1.256 3.894 -1.148 0.00 0.00 +0.115 C BRANCH 31 32 ATOM 32 N LIG 1 -1.517 4.186 0.250 0.00 0.00 -0.356 N ATOM 33 H LIG 1 -2.329 3.693 0.613 0.00 0.00 +0.162 HD BRANCH 32 34 ATOM 34 C LIG 1 -0.577 4.253 1.217 0.00 0.00 +0.188 C ATOM 35 N LIG 1 -0.833 3.807 2.392 0.00 0.00 -0.269 NA ATOM 36 H LIG 1 -0.006 3.901 2.984 0.00 0.00 +0.190 HD BRANCH 34 37 ATOM 37 N LIG 1 0.602 4.796 0.866 0.00 0.00 -0.370 N ATOM 38 H LIG 1 0.488 5.598 0.258 0.00 0.00 +0.159 HD ATOM 39 H LIG 1 1.212 5.017 1.643 0.00 0.00 +0.159 HD ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 14